ABINIT Discussion Forums

Dear all,

I'm a newbie at Abinit and when I try to run "atompaw <inputfile" I recieve " atompaw : command not found " . I tried to reinstall the atompaw package but the problem still exists. I also attached the config.log file as it may help in fixing the problem.

when you ran "make" did atompaw compile correctly?

Dear Dr. JZwanzig,

I think you are right; the package was not correctly installed ; However, after trying to reinstall it I received the following error:


ahmed@ubuntu:~/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9$ make
make all-recursive
make[1]: Entering directory `/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9'
Making all in src
make[2]: Entering directory `/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src'
/bin/bash ../libtool --tag=FC --mode=link gfortran -g -O2 -O2 -o atompaw atompaw_prog.o libatompaw.la -llapack -lblas
libtool: link: gfortran -g -O2 -O2 -o .libs/atompaw atompaw_prog.o ./.libs/libatompaw.so -llapack -lblas
atompaw_prog.o: In function `atompaw':
/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src/atompaw_prog.f90:116: undefined reference to `__globalmath_MOD_init_globalconstants'
/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src/atompaw_prog.f90:117: undefined reference to `__aeatom_MOD_iscfatom'
/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src/atompaw_prog.f90:118: undefined reference to `__aeatom_MOD_choosevalence'
/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src/atompaw_prog.f90:119: undefined reference to `__aeatom_MOD_fcenergy'
/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src/atompaw_prog.f90:120: undefined reference to `__aeatom_MOD_fcselfenergy'
/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src/atompaw_prog.f90:124: undefined reference to `__excor_MOD_exctype'
/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src/atompaw_prog.f90:138: undefined reference to `__excor_MOD_exctype'
/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src/atompaw_prog.f90:128: undefined reference to `__libxc_mod_MOD_libxc_print_func'
/home/ahmed/Desktop/tmp/fallbacks/sources/atompaw-3.0.1.9/src/atompaw_prog.f90:146: undefined reference to `__gridmod_MOD_usingloggrid'
.
.
.
etc

I really don't know what is the reason for this error. hope you can help....
Ahmed,

Have you built abinit itself with atompaw enabled? (this would require "atompaw" to be enabled in the abinit config file through the line --with-dft-flavor="..." where atompaw would be one of the choices).

No, I didn't use the line --with-dft-flavor I will try to configure it again, and let you know the result.

Thank you for your help.
Ahmed,

After building abinit using --with-dft-flavour="...." it worked with atompaw...

Thank you very much,